(2S)-2-amino-3-[4-(diphosphonomethyl)phenyl]propanoic acid

C10H15NO8P2 — CID 101096642

IUPAC(2S)-2-amino-3-[4-(diphosphonomethyl)phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(C(P(=O)(O)O)P(=O)(O)O)cc1)C(=O)O
InChIInChI=1S/C10H15NO8P2/c11-8(9(12)13)5-6-1-3-7(4-2-6)10(20(14,15)16)21(17,18)19/h1-4,8,10H,5,11H2,(H,12,13)(H2,14,15,16)(H2,17,18,19)/t8-/m0/s1
InChIKeyBAYFGZFBHXTDEM-QMMMGPOBSA-N
MW339.18 g/mol
LogP-0.00
Rot. Bonds6

About (2S)-2-amino-3-[4-(diphosphonomethyl)phenyl]propanoic acid

(2S)-2-amino-3-[4-(diphosphonomethyl)phenyl]propanoic acid (PubChem CID 101096642) has the molecular formula C10H15NO8P2 and a molecular weight of 339.18 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-(diphosphonomethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-(diphosphonomethyl)phenyl]propanoic acid
PubChem CID101096642
Molecular FormulaC10H15NO8P2
Molecular Weight339.18 g/mol
Exact Mass339.03
IUPAC Name(2S)-2-amino-3-[4-(diphosphonomethyl)phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(C(P(=O)(O)O)P(=O)(O)O)cc1)C(=O)O
InChIInChI=1S/C10H15NO8P2/c11-8(9(12)13)5-6-1-3-7(4-2-6)10(20(14,15)16)21(17,18)19/h1-4,8,10H,5,11H2,(H,12,13)(H2,14,15,16)(H2,17,18,19)/t8-/m0/s1
InChIKeyBAYFGZFBHXTDEM-QMMMGPOBSA-N
XLogP-0.00
TPSA178.38 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.18
LogP ≤ 5-0.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-[4-[bromo(phosphono)methyl]phenyl]propanoic acid
CID 52947425
2-amino-3-[4-(1-phosphonoethyl)phenyl]propanoic acid;hydrochloride
CID 19776350
2-amino-3-[4-(phosphonomethyl)phenyl]propanoic acid;hydrochloride
CID 14102034
(2S)-2-amino-3-[4-(2-phosphonoethyl)phenyl]propanoic acid
CID 54162396
(2S)-2-amino-3-phenylpropanoic acid;phosphoric acid
CID 69256831
2-amino-3-(4-phosphonooxyphenyl)propanoic acid;phosphane
CID 174881323
(2S)-2-amino-3-[4-[hydroxy(methyl)phosphoryl]oxyphenyl]propanoic acid
CID 141175288
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143
(2R)-2-amino-3-[4-(aminomethyl)phenyl]propanoic acid
CID 7018015
(2S)-2-amino-3-[4-(1,3-disulfopropan-2-yl)phenyl]propanoic acid
CID 54431451

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-(diphosphonomethyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-(diphosphonomethyl)phenyl]propanoic acid (CID 101096642) is (2S)-2-amino-3-[4-(diphosphonomethyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-(diphosphonomethyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-(diphosphonomethyl)phenyl]propanoic acid is N[C@@H](Cc1ccc(C(P(=O)(O)O)P(=O)(O)O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[4-(diphosphonomethyl)phenyl]propanoic acid?
The InChIKey is BAYFGZFBHXTDEM-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H15NO8P2/c11-8(9(12)13)5-6-1-3-7(4-2-6)10(20(14,15)16)21(17,18)19/h1-4,8,10H,5,11H2,(H,12,13)(H2,14,15,16)(H2,17,18,19)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-(diphosphonomethyl)phenyl]propanoic acid?
(2S)-2-amino-3-[4-(diphosphonomethyl)phenyl]propanoic acid has a molecular weight of 339.18 g/mol, XLogP of -0.00, 6 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-(diphosphonomethyl)phenyl]propanoic acid is sourced from PubChem (CID 101096642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).